Molecule

ID:1904

General Information
Structure
MolImage
Molecular Formula
C₄₃H₈₀O₁₃P-
Molecular Mass
836.061261
Exact Mass
835.53365425
Charge
-1
InChI
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41+,42-,43-/m0/s1
InChIKey
PDLAMJKMOKWLAJ-KGUAWZMVSA-M
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC/C=C/CCCCCCCC
Calculated Properties
JChem
Acid pKa
1.8332553
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
7.1664834
LogD (pH = 7.4)
7.145147
Log P
9.521272
Molar Refractivity
219.7647
Polarizability
88.66186
Polar Surface Area
212.34
Rotatable Bonds
39
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
7.33
LOG S
-6.03
Solubility (Water)
8.01e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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